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The Orion
Small Molecule Discovery Suite

The Orion^®Small Molecule Discovery Suite provides you with complete solutions for all stages of drug discovery: from target exploration and hit identification to lead optimization.

Rooted in science, optimized for performance. The Small Molecule Discovery Suite provides a complete range of easy-to-use ligand-based and structure-based modeling workflows for all your therapeutic project needs.

Increase the hit rate of your virtual screen, optimize affinity of your lead candidates, predict off-target effects early in discovery, and much more.

All functionality is accessible from the convenience of your web browser. You can build models, calculate, and analyze your results, as well as share, visualize, and discuss data with your colleagues in real-time. Collaboration has never been easier.

The Orion Small Molecule Discovery Suite (v 2025.1) includes:

Improved Interactive Edge Mapper: Users can now seamlessly add or remove edges and generate new star maps with the selected ligand as the central hub. The updated edge map can be saved as a dataset for downstream free energy calculations. This modification enables users to enhance the edge map with human expertise.
Refined 3D-QSAR Method and Consensus Model: The 3D-QSAR approach for deriving molecules now substantially outperforms traditional queries for the most potent molecules. The Consensus Model for the 3D-QSAR Floe package has been updated to a weighted model, which averages all included models, with 2D-GPR as the baseline. This new weighted model consistently delivers superior results compared to the previous unweighted model.
Suite Organization: The Small Molecule Discovery Suite now includes three modules following the drug discovery process: Target Exploration, Hit Identification, and Lead Optimization. The documentation has been reorganized to reflect this change including the addition of new tutorials to walk users through a progression of workflows throughout multiple packages.
And much more…

The Orion Small Molecule Discovery Suites (v 2024.2) includes:

Stereochemistry – Improved support for enhanced stereo (CXSMILES) allowing capture of the state of knowledge about a molecule's stereochemistry during compound registration and database processing.
Molecular Overlay – Improved EON floe provides substantial acceleration for molecular alignment driven by shape and electrostatics.
MD and Binding Affinity – New automated hub selection in Non-Equilibrium Switching Star Maps creates fewer edges, thus reducing compute cost while retaining similar accuracy.
Protein Binding Sites Comparison – Improvements in SiteHopper have resulted in substantial speedups and cost reduction for searches. Databases of experimental (200k) and predicted (over 2 M) binding sites can now be searched in only minutes.
And much more…

The Orion Small Molecule Discovery Suites (v 2024.1) includes:

Cryptic Pocket Detection – The new automated, end-to-end cryptic pocket detection Floe, which performs probe occupancy analysis and makes calculations easier for novice users. Improvements to the pocket analysis Floes provide greater control for expert users.
MD and Binding Affinity – Users have additional edge mapper options for connecting ligands in binding free energy calculations, including OELOMAP, Single-hub Star Map, and Binary Star Map. Optimized performance for Nonequilibrium Floes results in a 50% reduction in compute cost while retaining similar accuracy.
And much more . . .

The Orion Suites and Modules (Version 2023.2.1) release includes:

AI Enhanced Docking – Search billions of compounds with Gigadock Warp using AI and save up to 40% in compute cost (compared to the previous version).
3D QSAR Modeling – QSAR models for binding affinity with 3D ligand structure-based descriptors.
Sequence to Structure – Perform de novo protein structure prediction from primary sequence using the available (open source) OmegaFold.
MD and Binding Affinity – Flexibility to add user-generated bespoke force field into MD and the use of star-shaped map for transformations in binding free energy calculations.
Optimized Performance – Perform fragment-based design faster and at larger scale with the improved BROOD and CHOMP Floes.
And much more. . .

The Small Molecule Discovery Suite offers innovative ligand/structure-based modeling workflows. Accelerate discovery by increasing hit rates, optimizing affinity, and predicting off-target effects early. Fully accessible via web browser for seamless collaboration, visualization, and analysis.

Workflows for All Stages of Drug Discovery

The Orion Small Molecule Discovery Suite provides easy-to-use automated Floes (guided workflows) for all stages of drug discovery.

Target Exploration

Automated Protein Preparation
Structural Quality Assessment
Protein-binding-sites Similarity Searching (SiteHopper)
Cryptic Pocket Detection
Sequence-to-Structure

Hit Identification

Lead Optimization

Generative Library Enumeration
Fragment Replacement and Scaffold Hopping
3D-QSAR
Electrostatic Similarity Lead Hopping
Off-Target Prediction
Property Filters and Assessment
Binding Affinity and Free Energies
Docking, Ligand Posing, and Induced Fit Posing
Membrane Permeability and Mechanism
Short Trajectory MD and Analysis
Molecular Dynamics (MD) with Force Fields Selections

Cheminformatics, Data Preparation, and Analysis

Tautomers and Charges Assignments
Data and Files Conversions
Automated Preparation for Large Databases
Dataset Similarity and Clustering
Enumerate Ionization State(s) with Multistate pKa Model

Quantum Calculations

Psi4-based Energy Calculations and Geometry Optimization
Support in a variety of solvent models
Analyze torsion profiles
Generate conformer ensembles
Gaussian Module (with additional licensing)

Curated Database Searching

Machine Learning

Molecule Search FastROCS Color Similarity Results

OpenEye continues to provide state-of-the-art science, massive throughput, and the scalability required to meet your most challenging drug discovery projects.

Why choose Orion Small Molecule Discovery Suite?

Robust science in easy-to-use workflows. Leverage trusted OpenEye science from ready-to-use Orion workflows (Floes)
Convenience. Access drug discovery modeling workflows for data preparation, modeling, and analysis from a unified web environment
Streamlined. Sketch, copy, and edit your molecules or queries and do 2D & 3D search of commercially available compounds from various vendors all in one place, no need to visit multiple sites or prepare databases.
Time and cost savings. Save time and money with workflows that are optimized for speed, cloud performance, and cost efficiency
No restrictions. Tackle your most challenging therapeutic projects without licensing restrictions on the number of modeling tasks you perform or the size of your calculations

Watch the on-demand webinar on the Overview of Orion Small Molecule Discovery Suite

: How to cite Orion^® in your publication:

Sørensen, J., Bannan, C.C., Calabrò, G., Jain, V., Ovanesyan, G., Smith, A., Zhang, S., Bayly, C.I., Darden, T.A., Geballe, M.T., LeBard, D.N., McGann, M., Moon, J.B., Muddana, H.S., Shewmaker, A., LaFon, J., Tolbert, R.W., Skillman, A.G. and Nicholls, A. (2024). Orion ^® A Cloud-Native Molecular Design Platform . In Computational Drug Discovery (eds V. Poongavanam and V. Ramaswamy). https://doi.org/10.1002/9783527840748.ch24

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Orion^® Web-Based Cloud Platform

All you need is a web browser. No hassle with hardware maintenance or data backups. Convenient access to on-demand compute resource. Very flexible.

Desktop and Linux Applications

When you prefer software applications on your local hardware. We support Linux, Windows, or macOS-based systems. Your choice.

Development Toolkits

Creating your own modeling and cheminformatics custom solutions and services was never easier. Get creative.

Consulting Services

Leverage our scientific team’s expertise with many decades of experience in pharmaceutical research. Let us solve your most challenging therapeutic discovery needs. Together.